2-amino-3-(1H-indol-3-yl)-N-(propan-2-yl)propanamide

• ChemBase ID: 31049
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)NC(C)C)N
• Canonical SMILES: CC(NC(=O)C(Cc1c[nH]c2c1cccc2)N)C
• InChI: InChI=1S/C14H19N3O/c1-9(2)17-14(18)12(15)7-10-8-16-13-6-4-3-5-11(10)13/h3-6,8-9,12,16H,7,15H2,1-2H3,(H,17,18)
• InChIKey: FSURAZIHRDGGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-indol-3-yl)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 2-amino-3-(1H-indol-3-yl)-N-isopropylpropanamide
• Synonyms: 2-Amino-3-(1H-indol-3-yl)-N-isopropyl-propionamide

Database IDs

• MDL Number: MFCD06589860
• PubChem SID: 160994356
• PubChem CID: 3161321

CALCULATED PROPERTIES

• Acid pKa: 15.667957
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.99113417
• LogD (pH = 7.4): 0.7033114
• Log P: 1.3664935
• Molar Refractivity: 72.0891 cm^3
• Polarizability: 29.34647 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false